PubChemLite - Lotiglipron (C31H31ClN4O5)

Structural Information

Molecular Formula

SMILES

C[C@@]1(OC2=CC=CC(=C2O1)C3CCN(CC3)CC4=NC5=C(N4C[C@@H]6CCO6)C=C(C=C5)C(=O)O)C7=NC=C(C=C7)Cl

InChI

InChI=1S/C31H31ClN4O5/c1-31(27-8-6-21(32)16-33-27)40-26-4-2-3-23(29(26)41-31)19-9-12-35(13-10-19)18-28-34-24-7-5-20(30(37)38)15-25(24)36(28)17-22-11-14-39-22/h2-8,15-16,19,22H,9-14,17-18H2,1H3,(H,37,38)/t22-,31-/m0/s1

InChIKey

SVPYZAJTWFQTSM-UGDMGKLASA-N

Compound name

2-[[4-[(2S)-2-(5-chloropyridin-2-yl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	575.20558	224.5
[M+Na]+	597.18752	230.0
[M-H]-	573.19102	236.2
[M+NH4]+	592.23212	219.6
[M+K]+	613.16146	229.8
[M+H-H2O]+	557.19556	207.9
[M+HCOO]-	619.19650	226.2
[M+CH3COO]-	633.21215	229.7
[M+Na-2H]-	595.17297	218.6
[M]+	574.19775	236.6
[M]-	574.19885	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.20558

224.5

[M+Na]+

597.18752

230.0

[M-H]-

573.19102

236.2

[M+NH4]+

592.23212

219.6

[M+K]+

613.16146

229.8

[M+H-H2O]+

557.19556

207.9

[M+HCOO]-

619.19650

226.2

[M+CH3COO]-

633.21215

229.7

[M+Na-2H]-

595.17297

218.6

[M]+

574.19775

236.6

[M]-

574.19885

236.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Lotiglipron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe